Ergosta-3beta,5alpha,6beta,25-tetrol
| Internal ID | 74bcf936-345b-4919-aac2-9a38c60576fe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | CC(CCC(C)C(C)(C)O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| InChI | InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1 |
| InChI Key | DDUGSCXKUOFBQJ-UXTULTQLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H50O4 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL1762127 |
| SCHEMBL16227058 |
| CHEBI:168494 |
| LMST01031061 |
| (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6303 | 63.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5548 | 55.48% |
| P-glycoprotein inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein substrate | + | 0.5315 | 53.15% |
| CYP3A4 substrate | + | 0.7359 | 73.59% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7934 | 79.34% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8083 | 80.83% |
| CYP2C8 inhibition | - | 0.6043 | 60.43% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | + | 0.5582 | 55.82% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4059 | 40.59% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5792 | 57.92% |
| skin sensitisation | - | 0.7640 | 76.40% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8646 | 86.46% |
| Acute Oral Toxicity (c) | III | 0.3855 | 38.55% |
| Estrogen receptor binding | + | 0.8054 | 80.54% |
| Androgen receptor binding | + | 0.8006 | 80.06% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.7408 | 74.08% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | - | 0.4920 | 49.20% |
| Honey bee toxicity | - | 0.6702 | 67.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9564 | 95.64% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.25% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.64% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.43% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.83% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.89% | 85.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.86% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.97% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.48% | 92.98% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.45% | 89.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.41% | 95.88% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.13% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.93% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.79% | 98.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.51% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.21% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.81% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.61% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.95% | 98.35% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.86% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.52% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.19% | 96.47% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.88% | 97.64% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.74% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.69% | 97.29% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.20% | 97.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.55% | 98.03% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.41% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.22% | 96.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.22% | 98.10% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.13% | 99.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.09% | 94.78% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.08% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14034726 |
| LOTUS | LTS0001786 |
| wikiData | Q76423546 |